Research Article
Comparative Investigation of Pressure Effect on Structural Stability, Electronic and Optical Response of LaXO3 (X = Al, In, Ga) for Optoelectronic Applications
Muhammad Moin*,
Abdul Waheed Anwar,
Mehrunisa Babar*,
Udayabhaskararao Thumu,
Anwar Ali
Issue:
Volume 9, Issue 1, March 2024
Pages:
1-20
Received:
5 March 2024
Accepted:
21 March 2024
Published:
12 April 2024
Abstract: A first principle study intense on the density functional theory with Heydscuseria-Ernzerhof screened hybrid functional hybrid function (HSEO6) is used to assess the structural, Electronic, elastic, mechanical and optical responses of LaXO3 (X = Al, In, Ga) perovskite materials. The compressive investigation under the external static isotropic pressure (P= 0 to 80GaP), phase stability, band structure and their important impact on the optical response of LaAlO3, LaInO3 and LaGaO3. Electronic band structure shows that LaXO3 (X = Al, In Ga) semiconductor with indirect band gap and an optically inactive response up to 20GPa, while the band gap becomes direct at 80GaP. There are gamma points (G-X-Q) at 80GPa and the band gap changes from indirect to direct nature. Under main desperation physical parameters of perovskite materials are well explained the response of TDOS, PDOS and EPDOS contour plots have been well understood for the full description of the band gap. It is further observed that the external pressure enhanced upto 40GPa both materials are significantly more mechanically stable compared to pristine LaXO3 (X = Al, In, Ga) at 0GPa. The optical properties of LaAlO3, LaGaO3 and LaInO3, dielectric coefficient (ε1, iε2) have been employed along with the optical responses like absorption, energy loss function, reflectivity and reflective index are obtained in the energy scale from 0 to 60 eV. It was observed that static dielectric constant decreases with the decrease in optical band gap. The optical tunings under the effect of pressure which are good candidates in practical optoelectronic applications are extensively used and interpreted by the calculation of the dielectric function.
Abstract: A first principle study intense on the density functional theory with Heydscuseria-Ernzerhof screened hybrid functional hybrid function (HSEO6) is used to assess the structural, Electronic, elastic, mechanical and optical responses of LaXO3 (X = Al, In, Ga) perovskite materials. The compressive investigation under the external static isotropic pres...
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